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Tinker 8: Software Tools for Molecular Design.
Journal of Chemical Theory and Computation ( IF 5.5 ) Pub Date : 2018-09-19 , DOI: 10.1021/acs.jctc.8b00529
Joshua A Rackers 1 , Zhi Wang 2 , Chao Lu 2 , Marie L Laury 2 , Louis Lagardère 3 , Michael J Schnieders 4 , Jean-Philip Piquemal 3 , Pengyu Ren 5 , Jay W Ponder 1, 2
Affiliation  

The Tinker software, currently released as version 8, is a modular molecular mechanics and dynamics package written primarily in a standard, easily portable dialect of Fortran 95 with OpenMP extensions. It supports a wide variety of force fields, including polarizable models such as the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field. The package runs on Linux, macOS, and Windows systems. In addition to canonical Tinker, there are branches, Tinker-HP and Tinker-OpenMM, designed for use on message passing interface (MPI) parallel distributed memory supercomputers and state-of-the-art graphical processing units (GPUs), respectively. The Tinker suite also includes a tightly integrated Java-based graphical user interface called Force Field Explorer (FFE), which provides molecular visualization capabilities as well as the ability to launch and control Tinker calculations.

中文翻译:

Tinker 8:分子设计软件工具。

Tinker 软件目前发布为第 8 版,是一个模块化分子力学和动力学软件包,主要使用标准、易于移植的 Fortran 95 语言(带有 OpenMP 扩展)编写。它支持各种力场,包括可极化模型,例如生物分子应用原子多极优化能量学 (AMOEBA) 力场。该软件包可在 Linux、macOS 和 Windows 系统上运行。除了规范的 Tinker 之外,还有 Tinker-HP 和 Tinker-OpenMM 分支,分别设计用于消息传递接口 (MPI) 并行分布式内存超级计算机和最先进的图形处理单元 (GPU)。Tinker 套件还包括一个紧密集成的基于 Java 的图形用户界面,称为 Force Field Explorer (FFE),它提供分子可视化功能以及启动和控制 Tinker 计算的能力。
更新日期:2018-09-03
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